4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole

C47H87N9O2 — CID 159564489

IUPAC4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole
SMILESC.C.C.C.C.CC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O.5CH4/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5;;;;;/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3;5*1H4
InChIKeyMHAJQFJYOQWUTD-UHFFFAOYSA-N
MW810.27 g/mol
LogP13.27
Rot. Bonds1

About 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole

4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole (PubChem CID 159564489) has the molecular formula C47H87N9O2 and a molecular weight of 810.27 g/mol. Its IUPAC name is 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole.

Molecular Properties

Compound Name4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole
PubChem CID159564489
Molecular FormulaC47H87N9O2
Molecular Weight810.27 g/mol
Exact Mass809.70
IUPAC Name4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole
SMILESC.C.C.C.C.CC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C
InChIInChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O.5CH4/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5;;;;;/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3;5*1H4
InChIKeyMHAJQFJYOQWUTD-UHFFFAOYSA-N
XLogP13.27
TPSA118.41 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds1
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500810.27
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole with MolForge

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Related Compounds

4-Tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
CID 157278326
4-Tert-butyl-1,3-dimethylimidazol-1-ium;4-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;1-methyl-5-propan-2-ylindazole
CID 159659248

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole?
The IUPAC name of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole (CID 159564489) is 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole.
What is the SMILES notation for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole?
The canonical SMILES for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole is C.C.C.C.C.CC(C)(C)c1ccon1.CC(C)(C)c1ncon1.CC(C)c1ccc2c(cnn2C)c1.Cc1cc(C(C)(C)C)n(C)n1.Cc1nn(C)cc1C(C)(C)C.
What is the InChIKey of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole?
The InChIKey is MHAJQFJYOQWUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2.2C9H16N2.C7H11NO.C6H10N2O.5CH4/c1-8(2)9-4-5-11-10(6-9)7-12-13(11)3;1-7-8(9(2,3)4)6-11(5)10-7;1-7-6-8(9(2,3)4)11(5)10-7;1-7(2,3)6-4-5-9-8-6;1-6(2,3)5-7-4-9-8-5;;;;;/h4-8H,1-3H3;2*6H,1-5H3;4-5H,1-3H3;4H,1-3H3;5*1H4.
What are the key properties of 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole?
4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole has a molecular weight of 810.27 g/mol, XLogP of 13.27, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-dimethylpyrazole;5-tert-butyl-1,3-dimethylpyrazole;3-tert-butyl-1,2,4-oxadiazole;3-tert-butyl-1,2-oxazole;methane;1-methyl-5-propan-2-ylindazole is sourced from PubChem (CID 159564489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).